qat.fermion.chemistry.wrapper.MoleculeInfo

class qat.fermion.chemistry.wrapper.MoleculeInfo(hamiltonian: MolecularHamiltonian, n_electrons: int, noons: ndarray | List[float], orbital_energies: ndarray)

MoleculeInfo helper class. This class is a even higher level version of the MolecularHamiltonian.

Parameters:

hamiltonian (MolecularHamiltonian) – The MolecularHamiltonian of the studied molecule.
n_electrons (int) – Number of electrons.
noons (Union[np.ndarray, List[float]]) – Natural orbital occupation number.
orbital_energies (np.ndarray) – Orbital energies.

nqbits

The total number of qubits.

Type:: int

one_body_integrals

One-body integrals \(I_{uv}\).

Type:: np.ndarray

two_body_integrals

Two-body integrals \(I_{uvwx}\).

Type:: np.ndarray

constant_coeff

Constant coefficient \(r\) (core repulsion).

Type:: np.ndarray

hamiltonian

The MolecularHamiltonian of the studied molecule.

Type:: MolecularHamiltonian

n_electrons

Number of electrons.

Type:: int

noons

Natural orbital occupation number.

Type:: Union[np.ndarray, List[float]]

orbital_energies

Orbital energies.

Type:: np.ndarray

Example

import numpy as np
from qat.fermion.chemistry import MolecularHamiltonian, MoleculeInfo

# For illustration purpose, initialize random one- and two-body integrals, and a constant
one_body_integral = np.random.randn(2, 2)
two_body_integral = np.random.randn(2, 2, 2, 2)
constant = np.random.rand()
noons = list(np.random.randn(10))
orbital_energies = list(np.random.randn(10))

# Define the MolecularHamiltonian
mol_h = MolecularHamiltonian(one_body_integral, two_body_integral, constant)

# Define MoleculeInfo
molecule = MoleculeInfo(
    mol_h,
    n_electrons=4,
    noons=noons,
    orbital_energies=orbital_energies
)

print(molecule)

MoleculeInfo(
 - MolecularHamiltonian(
    * constant_coeff : 0.10037291067091192
    * integrals shape
       ** one_body_integrals : (2, 2)
       ** two_body_integrals : (2, 2, 2, 2)
   )
 - n_electrons = 4
 - noons = [np.float64(-0.28766233835711635), np.float64(-1.0305207186547822), np.float64(0.9207446977876356), np.float64(-1.1547118521697952), np.float64(-0.176799281426234), np.float64(1.5531525124397934), np.float64(1.2619886621981509), np.float64(0.829519005989966), np.float64(-0.6254452142320953), np.float64(-0.42691615343480926)]
 - orbital energies = [np.float64(0.34593590363409554), np.float64(-0.6577525494069502), np.float64(2.0161572361518503), np.float64(-0.298965698824562), np.float64(-0.4866787672251171), np.float64(-0.7856756099046546), np.float64(0.10860664294201643), np.float64(1.0403202414679293), np.float64(0.050571552291737924), np.float64(-1.1843233376506612)]
)

restrict_active_space(threshold_1: float | None = 0.02, threshold_2: float | None = 0.001)

Same method as the MolecularHamiltonian method select_active_space(), except it also modifies all the molecule parameters accordingly (NOONs, orbital energies, and number of electrons).

For more information, see select_active_space() documentation.

Parameters:

threshold_1 (Optional[float]) – The upper threshold \(\varepsilon_1\) on the NOON of an active orbital.
threshold_2 (Optional[float]) – The lower threshold \(\varepsilon_2\) on the NOON of an active orbital.